benzyl 2-[[5-(3-dodecoxypropylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate

C32H47N3O6 — CID 11857273

IUPACbenzyl 2-[[5-(3-dodecoxypropylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate
SMILESCCCCCCCCCCCCOCCCNC(=O)c1cnc(C(=O)NCC(=O)OCc2ccccc2)c(OC)c1
InChIInChI=1S/C32H47N3O6/c1-3-4-5-6-7-8-9-10-11-15-20-40-21-16-19-33-31(37)27-22-28(39-2)30(34-23-27)32(38)35-24-29(36)41-25-26-17-13-12-14-18-26/h12-14,17-18,22-23H,3-11,15-16,19-21,24-25H2,1-2H3,(H,33,37)(H,35,38)
InChIKeyINQOWZXFDQPFBG-UHFFFAOYSA-N
MW569.74 g/mol
LogP5.62
Rot. Bonds22

About benzyl 2-[[5-(3-dodecoxypropylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate

benzyl 2-[[5-(3-dodecoxypropylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate (PubChem CID 11857273) has the molecular formula C32H47N3O6 and a molecular weight of 569.74 g/mol. Its IUPAC name is benzyl 2-[[5-(3-dodecoxypropylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[5-(3-dodecoxypropylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate
PubChem CID11857273
Molecular FormulaC32H47N3O6
Molecular Weight569.74 g/mol
Exact Mass569.35
IUPAC Namebenzyl 2-[[5-(3-dodecoxypropylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate
SMILESCCCCCCCCCCCCOCCCNC(=O)c1cnc(C(=O)NCC(=O)OCc2ccccc2)c(OC)c1
InChIInChI=1S/C32H47N3O6/c1-3-4-5-6-7-8-9-10-11-15-20-40-21-16-19-33-31(37)27-22-28(39-2)30(34-23-27)32(38)35-24-29(36)41-25-26-17-13-12-14-18-26/h12-14,17-18,22-23H,3-11,15-16,19-21,24-25H2,1-2H3,(H,33,37)(H,35,38)
InChIKeyINQOWZXFDQPFBG-UHFFFAOYSA-N
XLogP5.62
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.74
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[3-methoxy-5-(undecylcarbamoyl)pyridine-2-carbonyl]amino]acetic acid
CID 151435518
octyl 2-[[5-(3-butoxypropylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate
CID 67697944
heptyl 5-methoxy-6-[(2-octoxy-2-oxoethyl)carbamoyl]pyridine-3-carboxylate
CID 54061155
benzyl 2-[(6-methoxypyridine-3-carbonyl)amino]acetate
CID 27020385
octadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate
CID 140993978
benzyl 2-[[2-(decylcarbamoylamino)acetyl]amino]acetate
CID 71063307
ethyl 2-[[5-(decylsulfonylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate
CID 54557989
benzyl 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 24643690
hexadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate;dihydrochloride
CID 141182772
benzyl 2-benzamidoacetate;ethane
CID 142836612
3-ethoxy-4-methoxy-N-[3-(2-phenylethoxy)propyl]benzamide
CID 55863487
4-hexoxy-3-methoxy-N-phenylmethoxybenzamide
CID 55338649

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[5-(3-dodecoxypropylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate?
The IUPAC name of benzyl 2-[[5-(3-dodecoxypropylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate (CID 11857273) is benzyl 2-[[5-(3-dodecoxypropylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[5-(3-dodecoxypropylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate?
The canonical SMILES for benzyl 2-[[5-(3-dodecoxypropylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate is CCCCCCCCCCCCOCCCNC(=O)c1cnc(C(=O)NCC(=O)OCc2ccccc2)c(OC)c1.
What is the InChIKey of benzyl 2-[[5-(3-dodecoxypropylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate?
The InChIKey is INQOWZXFDQPFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O6/c1-3-4-5-6-7-8-9-10-11-15-20-40-21-16-19-33-31(37)27-22-28(39-2)30(34-23-27)32(38)35-24-29(36)41-25-26-17-13-12-14-18-26/h12-14,17-18,22-23H,3-11,15-16,19-21,24-25H2,1-2H3,(H,33,37)(H,35,38).
What are the key properties of benzyl 2-[[5-(3-dodecoxypropylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate?
benzyl 2-[[5-(3-dodecoxypropylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate has a molecular weight of 569.74 g/mol, XLogP of 5.62, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[5-(3-dodecoxypropylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate is sourced from PubChem (CID 11857273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).